有机试剂结构与性质的研究：Ⅻ.有机试剂的pKa与改进的Hammett方程

有机试剂的ｐＫａ是其重要物化参数，是有机试剂酸碱性的度量，直接决定配合物的稳定性。应用改进的Ｈａｍｍｅｔｔ方程处理取代基常数与ｐＫａ的关系，得到满意的结果。     

New shape factor for corresponding states principle

1 INTRODUCTIONThe CSP(Corresponding States Principle)has been considered to be a useful methodfor the prediction of fluid properties from a minimum amount of information.One ofits form,the shape factor methods is developed through relating the pVT of any interestedpure fluid"a"to that of another"0"by writing     

Langmuir吸附方程的应用

本文总结了Langmuir方程在吸附分离过程中的应用。利用Langmuir方程得到直观表达混合气组分气体间吸附强弱关系及分离的难易程度的x-y图，推导了Lewis关系式。     

Maximum principle for mean-field jump–diffusion stochastic delay differential equations and its application to finance

This paper investigates a stochastic optimal control problem with delay and of mean-field type, where the controlled state process is governed by a mean-field jump–diffusion stochastic delay differential equation. Two sufficient maximum principles and one necessary maximum principle are established for the underlying system. As an application, a bicriteria mean–variance portfolio selection problem with delay is studied to demonstrate the effectiveness and potential of the proposed techniques. Under certain conditions, explicit expressions are provided for the efficient portfolio and the efficient frontier, which are as elegant as those in the classical mean–variance problem without delays.     

Analytical ray tracing system: Introducing art, a C-library designed for seismic applications

Ray tracing technique is an important tool not only to forward but also for inverse problems in Geophysics, which most of the seismic processing steps depend on. However, implementing ray tracing codes can be very time consuming. This article presents a computer library to trace rays in 2.5D media composed by a stack of layers. The velocity profile inside each layer is such that the eikonal equation can be analytically solved. Therefore, the ray tracing within such profile is made fast and accurate. The great advantage of an analytical ray tracing library is the numerical precision of the quantities computed and the fast execution of the implemented codes. Even though ray tracing programs exist for a long time, for example the seis88 package by ?ervený, most of those programs use a numerical approach to compute the ray. Regardless of the fact that numerical methods can solve more general problems, the analytical ones could be part of a more sophisticated simulation process, where the ray tracing time is completely relevant. We demonstrate the feasibility of our codes using several examples (Miqueles et al., 2013)  [1]. The library can also be used for other applications besides seismic, e.g., optics and tomography.     

Stochastic defect diffusion model for relaxation effects in crystalline polyethylene

It is suggested that some relaxation processes observed in crystalline polyethylene are consequences of the diffusive motion of a particular defect called a point dislocation or twist dispiration loop along the polyethylene stems in lamellar crystals. The motion of the defect, characterized by a diffusion coefficient and a mobility, is described by solutions of the Smoluchowski diffusion equation with boundary conditions that constrain the defect to move along routes that produce experimentally observable results. The fact that passage of the defect causes both a 180° rotation of the chain and moves an extra CH₂ group in the direction of the chain axis is important to the interpretation of the data according to this model. The diffusion coefficient for a defect is estimated to be around 2 × 10^?9 cm² s^?1 at 70°C. This value is shown to be reasonable both from the viewpoint of detailed computer modelling of defect motion and contemporary ideas about scaling.     

Dynamics of fluid circulation in coupled free and heterogeneous porous domains

Fluid flow in coupled free and porous domain, particularly when the porous medium is heterogeneous, is encountered in many hydro-environmental conditions, e.g., leakage from underground pipe, combined groundwater lake-subsurface interactions. One of the most difficult problems in the study of coupled flow behaviour has been the development of a universally applicable modelling scheme for combining the flow regimes. This is because the free/porous interfacial properties (e.g., shear-stress; velocity slip) that govern the coupled flow behaviour are difficult to determine experimentally under hydro-environmental conditions. On the other hand, the implications of various forms of heterogeneity in the porous media properties can be very different on the fluid-flow behaviour. Difficulties may also arise in direct coupling of the model equations that govern the fluid flow in the individual regions (e.g., Navier-Stokes for free-flow region and the Darcy's equation for the porous flow region). Consequently, models of coupled free and porous flow for hydro-environmental conditions are not very well developed at the moment. While there are some indications that fluids in coupled free and porous domains may circulate (i.e., development of flow cells), there is a lack of appropriate 3D analysis on how heterogeneities in porous media may affect such flow patterns. In this paper, we aim to analyse how porous media heterogeneity affects the dynamics of flow circulation in the porous side of a coupled free and porous domain. For this purpose, we analyse flow patterns in several model domains made up of two porous layers with differing permeabilities. The governing model equations are discretised and solved using the standard finite volume method on a staggered cell-centred mesh. The temporal discretisation is done using the explicit method. An in-house graphical user interface (GUI) has been created specifically to aid in the visualisation of otherwise complex flow patterns. The GUI contains many post-processing options and provides a comprehensive tool for the analysis of hydrodynamics and contaminant motion (not discussed in this paper) in coupled free and porous flow domains. This GUI is described in this paper briefly. The effects of altering the aspect ratio (i.e., multi-scale) of the domain on the coupled flow pattern have also been discussed.     

乙醇－氯仿－苯三元体系等温汽液平衡

用改进的Ｒｏｓｅ釜结合等温等压控制装置，测定了乙醇－氯仿－苯三元体系在５５℃及６０℃的等温汽液平衡数据，并用Ｗｉｌｓｏｎ方程由二元参数推算了三元体系的数据，取得了满意的结果。     

Comparing the revised NIOSH lifting equation to the psychophysical,biomechanical and physiological criteria used in its development

The purpose of this study was to perform a systematic and comprehensive comparison between the recommended weights of lift (RWL) from the revised NIOSH lifting equation, and the specific biomechanical, psychophysical and physiological criteria that were stated to be used in the equation's development. A composite acceptable load (CAL) table was developed for the 216 conditions presented in the female lifting table of Snook and Ciriello (1991). Each CAL value was calculated to correspond to the most conservative load of the three design criteria. The RWLs caused lumbar compression forces close to the biomechanical limit of 3400 N for lifts below knuckle height, but resulted in compression forces that are much lower at higher lifting heights. At moderate lifting frequencies, the average RWL would be acceptable to more than 95% of female workers according to the psychophysical criterion. At the highest frequencies, the RWL was found to be an average of 63% of the CAL values based on the integration of the psychophysical and physiological criteria. It is recommended that ergonomists acknowledge the very conservative nature of the revised NIOSH lifting equation when using it to evaluate occupational lifting tasks.     

L2 disturbance attenuation for highly dissipative nonlinear spatially distributed processes via HJI approach

For many practical industrial spatially distributed processes (SDPs), their dynamics are usually described by highly dissipative nonlinear partial differential equations (PDEs). In this paper, we address the L₂ disturbance attenuation problem of nonlinear SDPs using the Hamilton–Jacobi–Isaacs (HJI) approach. Firstly, by collecting an ensemble of PDE states, Karhunen–Loève decomposition (KLD) is employed to compute empirical eigenfunctions (EEFs) of the SDP based on the method of snapshots. Subsequently, these EEFs together with singular perturbation (SP) technique are used to obtain a finite-dimensional slow subsystem of ordinary differential equation (ODE) that accurately describes the dominant dynamics of the PDE system. Secondly, based on the slow subsystem, the L₂ disturbance attenuation problem is reformulated and a finite-dimensional H_∞ controller is synthesized in terms of the HJI equation. Moreover, the stability and L₂-gain performance of the closed-loop PDE system are analyzed. Thirdly, since the HJI equation is a nonlinear PDE that has proven to be impossible to solve analytically, we combine the method of weighted residuals (MWR) and simultaneous policy update algorithm (SPUA) to obtain its approximate solution. Finally, the simulation studies are conducted on a nonlinear diffusion-reaction process and a temperature cooling fin of high-speed aerospace vehicle, and the achieved results demonstrate the effectiveness of the developed control method.